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Author

Hwanhee Kim

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#diffusion models Open access Sep 2026

ChIEDiff: chemistry-gated interaction-energy diffusion for structure-based 3D molecular generation

A pocket-conditioned 3D diffusion model that integrates a chemistry-gated, Vina-derived intermolecular energy into training on predicted clean coordinates, and steers sampling with a learned affinity-head gradient. Includes the evaluation pipeline that regenerates every table in the accompanying manuscript.

Hyoungjoon Park, Seungyeon Choi, Hwanhee Kim et al. · 0 citations
#diffusion models Open access Sep 2026

ChIEDiff: chemistry-gated interaction-energy diffusion for structure-based 3D molecular generation

A pocket-conditioned 3D diffusion model that integrates a chemistry-gated, Vina-derived intermolecular energy into training on predicted clean coordinates, and steers sampling with a learned affinity-head gradient. Includes the evaluation pipeline that regenerates every table in the accompanying manuscript.

Hyoungjoon Park, Seungyeon Choi, Hwanhee Kim et al. · 0 citations

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